MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02851420

Type: Ionized
Formula: C₁₄H₁₂NO₅-

SMILES:

O1CCOc2c1cc1c(N(C=C(C(=O)[O-])C1=O)CC)c2

InChI:

InChI=1/C14H13NO5/c1-2-15-7-9(14(17)18)13(16)8-5-11-12(6-10(8)15)20-4-3-19-11/h5-7H,2-4H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6096 kcal/mol

Physical Properties
Molecular Weight: 274.252 g/mol	logS: -2.8813	SlogP: 0.1142	Reactive groups: 1

Topological Properties
Globularity: 0.0477679	Sterimol/B1: 2.16148	Sterimol/B2: 2.53853	Sterimol/B3: 3.51667
Sterimol/B4: 8.09266	Sterimol/L: 13.648

Surface and Volume Properties
Accessible surface: 462.941	Positive charged surface: 284.425	Negative charged surface: 178.515	Volume: 239.875
Hydrophobic surface: 282.219	Hydrophilic surface: 180.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02851419
PUBCHEM-ZINC02014971